PDB-code
| Kinase structure | |
| Kinase: | TGFBR1 (TGFbR1) |
| Family: | STKR |
| Group: | TKL |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1788 |
| PDB: | 6B8Y |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2018-02-07 |
| PubMed: | 29422332 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | D0A |
 | |
| More entries for 6B8Y | |||||
| 6B8Y | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 47.8° (14.5Å) |
| G-rich loop rotation: | 59.8° |
| Quality Score: | 9 |
| Resolution: | 1.65 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 10 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate back | BP-I-A BP-I-B | Cluster I1 I2 I5 I7 I9 | Ligand No No Yes No Yes | Protein Yes Yes Yes No No |
| Pocket alignment | |
| Uniprot sequence: | ESIGKGRFGEVWRVAVKIFSWFREAEIYQTVMENILGFIAAWLVSDYHEHGSLFDYLNRTQGKPAIAHRDLKSKNILVIADLGLA |
| Sequence structure: | ESIGKGRFGEVWRVAVKIFSWFREAEIYQTVMENILGFIAAWLVSDYHEHGSLFDYLNRTQGKPAIAHRDLKSKNILVIADLGLA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL4217699 |
| Bioaffinities: | 2 records for 1 kinase |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | TGF-beta receptor type I | 9.3 | 9.3 | 9.3 | pIC50 | 1 |
| Homo sapiens | TGF-beta receptor type I | 9.7 | 9.7 | 9.7 | pKi | 1 |
Kinase-ligand interaction pattern
• Hydrophobic • Aromatic face-to-face • Aromatic face-to-edge • H-bond donor • H-bond acceptor • Ionic positive • Ionic negative
| I | g.l | II | III | αC | |||||||||||||||
| 1 E 209 | 2 S 210 | 3 I 211 | 4 G 212 | 5 K 213 | 6 G 214 | 7 R 215 | 8 F 216 | 9 G 217 | 10 E 218 | 11 V 219 | 12 W 220 | 13 R 221 | 14 V 229 | 15 A 230 | 16 V 231 | 17 K 232 | 18 I 233 | 19 F 234 | 20 S 241 |
| • | • | • | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 W 242 | 22 F 243 | 23 R 244 | 24 E 245 | 25 A 246 | 26 E 247 | 27 I 248 | 28 Y 249 | 29 Q 250 | 30 T 251 | 31 V 252 | 32 M 253 | 33 E 257 | 34 N 258 | 35 I 259 | 36 L 260 | 37 G 261 | 38 F 262 | 39 I 263 | 40 A 264 |
| • | • | • | • | ||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 A 265 | 42 W 277 | 43 L 278 | 44 V 279 | 45 S 280 | 46 D 281 | 47 Y 282 | 48 H 283 | 49 E 284 | 50 H 285 | 51 G 286 | 52 S 287 | 53 L 288 | 54 F 289 | 55 D 290 | 56 Y 291 | 57 L 292 | 58 N 293 | 59 R 294 | 60 T 323 |
| • | • | • | • | •• | •• | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 Q 324 | 62 G 325 | 63 K 326 | 64 P 327 | 65 A 328 | 66 I 329 | 67 A 330 | 68 H 331 | 69 R 332 | 70 D 333 | 71 L 334 | 72 K 335 | 73 S 336 | 74 K 337 | 75 N 338 | 76 I 339 | 77 L 340 | 78 V 341 | 79 I 349 | 80 A 350 |
| • | • | • | • | ||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 351 | 82 L 352 | 83 G 353 | 84 L 354 | 85 A 355 | |||||||||||||||
| •• | |||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
